============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7nA9 ILE 1 HA 0.00 -0.00 0.18 -0.75 4.18 3.60 1d7nA9 ILE 1 HB 0.00 -0.03 -0.06 -0.04 1.89 1.75 1d7nA9 ILE 1 HG12 0.00 0.04 0.03 -0.04 1.49 1.53 1d7nA9 ILE 1 HG13 0.00 0.05 0.02 -0.04 1.21 1.24 1d7nA9 ILE 1 HG23 0.00 -0.05 0.05 -0.04 0.93 0.89 1d7nA9 ILE 1 HD13 0.00 0.01 0.01 -0.04 0.88 0.86 1d7nA9 ASN 2 H 0.00 0.07 0.12 -0.55 8.53 8.17 1d7nA9 ASN 2 HA 0.00 0.20 0.52 -0.75 4.76 4.73 1d7nA9 ASN 2 HB2 0.00 -0.06 0.24 -0.04 2.88 3.02 1d7nA9 ASN 2 HB3 0.00 -0.30 0.04 -0.04 2.79 2.49 1d7nA9 ASN 2 HD21 0.00 -0.05 -0.04 -0.04 7.03 6.90 1d7nA9 ASN 2 HD22 0.00 0.09 0.00 -0.04 7.74 7.79 1d7nA9 LEU 3 H 0.00 0.10 -0.12 -0.55 8.37 7.81 1d7nA9 LEU 3 HA 0.00 0.08 0.36 -0.75 4.35 4.03 1d7nA9 LEU 3 HB2 0.00 0.20 -0.24 -0.04 1.64 1.56 1d7nA9 LEU 3 HB3 0.00 0.12 0.32 -0.04 1.64 2.04 1d7nA9 LEU 3 HG 0.00 -0.04 0.04 -0.04 1.64 1.60 1d7nA9 LEU 3 HD13 0.00 0.03 -0.00 -0.04 0.93 0.91 1d7nA9 LEU 3 HD23 0.00 -0.00 -0.07 -0.04 0.89 0.78 1d7nA9 LYS 4 H 0.00 0.39 -0.73 -0.55 8.42 7.53 1d7nA9 LYS 4 HA 0.00 0.14 0.71 -0.75 4.32 4.41 1d7nA9 LYS 4 HB2 0.00 0.11 0.06 -0.04 1.87 1.99 1d7nA9 LYS 4 HB3 0.00 0.05 -0.05 -0.04 1.79 1.75 1d7nA9 LYS 4 HG2 0.00 -0.06 0.06 -0.04 1.46 1.42 1d7nA9 LYS 4 HG3 0.00 0.06 0.03 -0.04 1.46 1.51 1d7nA9 LYS 4 HD2 0.00 0.04 -0.01 -0.04 1.69 1.68 1d7nA9 LYS 4 HD3 0.00 0.00 -0.04 -0.04 1.68 1.60 1d7nA9 LYS 4 HE2 0.00 0.04 -0.01 -0.04 2.99 2.97 1d7nA9 LYS 4 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1d7nA9 ALA 5 H 0.00 -0.03 -0.18 -0.55 8.40 7.64 1d7nA9 ALA 5 HA 0.00 0.26 0.68 -0.75 4.34 4.52 1d7nA9 ALA 5 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 1d7nA9 LEU 6 H 0.00 -0.09 -0.42 -0.55 8.37 7.31 1d7nA9 LEU 6 HA 0.00 0.15 0.46 -0.75 4.35 4.21 1d7nA9 LEU 6 HB2 0.00 0.14 0.20 -0.04 1.64 1.94 1d7nA9 LEU 6 HB3 0.00 0.09 0.01 -0.04 1.64 1.69 1d7nA9 LEU 6 HG 0.00 0.10 0.03 -0.04 1.64 1.73 1d7nA9 LEU 6 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 1d7nA9 LEU 6 HD23 0.00 -0.04 0.04 -0.04 0.89 0.85 1d7nA9 ALA 7 H 0.00 -0.10 -0.43 -0.55 8.40 7.32 1d7nA9 ALA 7 HA 0.00 0.14 0.56 -0.75 4.34 4.28 1d7nA9 ALA 7 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1d7nA9 ALA 8 H 0.00 0.01 -0.64 -0.55 8.40 7.23 1d7nA9 ALA 8 HA 0.00 0.13 0.66 -0.75 4.34 4.37 1d7nA9 ALA 8 HB3 0.00 0.04 0.13 -0.04 1.41 1.53 1d7nA9 LEU 9 H 0.00 0.05 -0.46 -0.55 8.37 7.41 1d7nA9 LEU 9 HA 0.00 0.11 0.51 -0.75 4.35 4.22 1d7nA9 LEU 9 HB2 0.00 -0.01 0.07 -0.04 1.64 1.66 1d7nA9 LEU 9 HB3 0.00 -0.01 0.21 -0.04 1.64 1.79 1d7nA9 LEU 9 HG 0.00 0.04 -0.30 -0.04 1.64 1.34 1d7nA9 LEU 9 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 1d7nA9 LEU 9 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 1d7nA9 ALA 10 H 0.00 0.21 -0.27 -0.55 8.40 7.80 1d7nA9 ALA 10 HA 0.00 0.13 0.62 -0.75 4.34 4.33 1d7nA9 ALA 10 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1d7nA9 LYS 11 H 0.00 0.08 -0.50 -0.55 8.42 7.44 1d7nA9 LYS 11 HA 0.00 0.10 0.59 -0.75 4.32 4.26 1d7nA9 LYS 11 HB2 0.00 0.04 0.21 -0.04 1.87 2.08 1d7nA9 LYS 11 HB3 0.00 -0.20 0.34 -0.04 1.79 1.88 1d7nA9 LYS 11 HG2 0.00 0.08 -0.19 -0.04 1.46 1.31 1d7nA9 LYS 11 HG3 0.00 -0.04 -0.04 -0.04 1.46 1.34 1d7nA9 LYS 11 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 1d7nA9 LYS 11 HD3 0.00 -0.06 0.07 -0.04 1.68 1.65 1d7nA9 LYS 11 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1d7nA9 LYS 11 HE3 0.00 0.01 -0.05 -0.04 2.99 2.92 1d7nA9 LYS 12 H 0.00 0.11 -0.66 -0.55 8.42 7.31 1d7nA9 LYS 12 HA 0.00 0.11 0.60 -0.75 4.32 4.27 1d7nA9 LYS 12 HB2 0.00 -0.05 0.02 -0.04 1.87 1.80 1d7nA9 LYS 12 HB3 0.00 0.21 0.15 -0.04 1.79 2.10 1d7nA9 LYS 12 HG2 0.00 0.03 0.21 -0.04 1.46 1.65 1d7nA9 LYS 12 HG3 0.00 -0.05 0.05 -0.04 1.46 1.42 1d7nA9 LYS 12 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 1d7nA9 LYS 12 HD3 0.00 0.05 -0.01 -0.04 1.68 1.68 1d7nA9 LYS 12 HE2 0.00 -0.02 0.02 -0.04 2.99 2.94 1d7nA9 LYS 12 HE3 0.00 -0.04 0.00 -0.04 2.99 2.91 1d7nA9 ILE 13 H 0.00 0.05 -0.79 -0.55 8.25 6.96 1d7nA9 ILE 13 HA 0.00 0.09 0.75 -0.75 4.18 4.27 1d7nA9 ILE 13 HB 0.00 0.14 0.15 -0.04 1.89 2.13 1d7nA9 ILE 13 HG12 0.00 -0.04 0.06 -0.04 1.49 1.48 1d7nA9 ILE 13 HG13 0.00 0.33 0.21 -0.04 1.21 1.71 1d7nA9 ILE 13 HG23 0.00 -0.03 -0.13 -0.04 0.93 0.73 1d7nA9 ILE 13 HD13 0.00 -0.04 0.00 -0.04 0.88 0.80 1d7nA9 LEU 14 H 0.00 0.14 -0.37 -0.55 8.37 7.59 1d7nA9 LEU 14 HA 0.00 0.07 0.02 -0.75 4.35 3.69 1d7nA9 LEU 14 HB2 0.00 -0.03 0.09 -0.04 1.64 1.66 1d7nA9 LEU 14 HB3 0.00 0.30 -0.03 -0.04 1.64 1.87 1d7nA9 LEU 14 HG 0.00 -0.01 -0.07 -0.04 1.64 1.52 1d7nA9 LEU 14 HD13 0.00 -0.04 -0.12 -0.04 0.93 0.73 1d7nA9 LEU 14 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85